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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -129.3883700 | -129.7447655 | 0.3563955 | 0.0000000 | 129.7447655 | ||||||
cm-1 | 2630.7 | 3090.8 | -460.1 | ||||||||
eV | -3520.837 | 0.326 | -3520.510 | -3530.535 | 0.383 | -3530.151 | 9.698 | -0.057 | 9.641 | 0.000 | 3530.535 |